C59H92O16
质量核对：来源记录的单同位素质量与分子式一致（≤ 10 ppm）。 由分子式计算 1056.638537。
(3s)-3-[(2r,3s,5r)-5-[(2r)-3-[(1s,3r,5s,7r,9s,11r,14r,16s,17s,18r,20s,21s,22z,25r,27s,29r,31s,34s,35s,37r,39s,41r)-17,34-dihydroxy-11-[(2e,4r)-5-hydroxy-2,4-dimethylpent-2-en-1-yl]-9,18,21,27,29-pentamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.0³,²⁰.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴.0²⁷,⁴¹.0²⁹,³⁹.0³¹,³⁷]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid 收自 LOTUS、COCONUT。关联生物包括 Gambierdiscus toxicus。
学名照录来源库原文，不是重新做的分类鉴定。
SMILES
C=C1C[C@H]2O[C@H]3[C@H](O)[C@@]4(C)O[C@H]5[C@@H](C)/C=C\C[C@H]6O[C@@]7(C)C[C@@]8(C)O[C@H]9CC[C@H](O)[C@H](C[C@H](O)C[C@H]%10C[C@H](C)[C@H]([C@@H](C)CC(=O)O)O%10)O[C@@H]9C[C@@H]8O[C@@H]7CC[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1C/C(C)=C/[C@@H](C)CO
InChIKey
MSZMCMVREIGRAG-PXDMALBISA-N
CAS
IUPAC
(3S)-3-[(2R,3S,5R)-5-[(2R)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34S,35S,37R,39S,41R)-17,34-dihydroxy-11-[(2E,4R)-5-hydroxy-2,4-dimethylpent-2-en-1-yl]-9,18,21,27,29-pentamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.0³,²⁰.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴.0²⁷,⁴¹.0²⁹,³⁹.0³¹,³⁷]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid
计算描述符（不是实验测定）: XLogP 3.52 · tPSA 211 · HBD 5 · HBA 16